[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate

C21H20FN3O3 — CID 166213561

IUPAC[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCN(CC)C(=O)c1cccc(OC(=O)c2ccn(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C21H20FN3O3/c1-3-24(4-2)20(26)15-7-5-10-18(13-15)28-21(27)19-11-12-25(23-19)17-9-6-8-16(22)14-17/h5-14H,3-4H2,1-2H3
InChIKeyKOBGDWJYOVMWEA-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.71
Rot. Bonds6

About [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate

[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 166213561) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID166213561
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCN(CC)C(=O)c1cccc(OC(=O)c2ccn(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C21H20FN3O3/c1-3-24(4-2)20(26)15-7-5-10-18(13-15)28-21(27)19-11-12-25(23-19)17-9-6-8-16(22)14-17/h5-14H,3-4H2,1-2H3
InChIKeyKOBGDWJYOVMWEA-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 166213561) is [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate is CCN(CC)C(=O)c1cccc(OC(=O)c2ccn(-c3cccc(F)c3)n2)c1.
What is the InChIKey of [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is KOBGDWJYOVMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-24(4-2)20(26)15-7-5-10-18(13-15)28-21(27)19-11-12-25(23-19)17-9-6-8-16(22)14-17/h5-14H,3-4H2,1-2H3.
What are the key properties of [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
[3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylcarbamoyl)phenyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166213561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).